Structure of PDB 4f3x Chain B Binding Site BS01

Receptor Information

>4f3x Chain B (length=476) Species: 266834 (Sinorhizobium meliloti 1021)

MMDTQLLIGSRFEAGTEAEEHILNPRTGAGIIDLAEASHAQIDAAVDAAE
RAFVGWSQTTPAERSNALLKIADAIEKEADEFAALEALNCGKPINAVKND
ELPAIIDCWRFFAGAVRNLHAPAAGEYLPGHTSMIRRDPIGIVGSIAPWN
YPLMMMAWKLAPAIGGGNTVVFKPSEQTPLTALKLARLIADILPEGVVNV
ITGRGETVGNALINHPKVGMVSITGDIATGKKVLAAAAKTVKRTHLELGG
KAPVIVYGDADLEAVVNGIRTFGYYNAGQDCTAACRIYAEAGIYEKLVAD
LTSAVSTIRYNLDDDTENEIGPLISRRQRDRVASFVERAADQKHIEITTG
GRTGSDEGFFFQPTVVAGATQEDEIVRREVFGPVVSVTRFTGKDDAVAWA
NDSDYGLASSVWTKDISKAMRAASRLQYGCTWINTHFMLTNEMPHGGIKQ
SGYGKDMSVYALEDYTAVRHIMINHG

Ligand information

• Ligand ID: NAD
• InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 4f3x Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4f3x Crystal structure of putative aldehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD
• Resolution: 2.01 Å
• Binding residue (original residue number in PDB): I145 A146 P147 W148 K172 E175 G204 G208 N209 I222 G224 D225 T228 G248 C280 Q327 E378 F380
• Binding residue (residue number reindexed from 1): I146 A147 P148 W149 K173 E176 G205 G209 N210 I223 G225 D226 T229 G249 C281 Q328 E379 F381
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): N149 K172 E246 C280 E378 D455
• Catalytic site (residue number reindexed from 1): N150 K173 E247 C281 E379 D456
• Enzyme Commision number: 1.2.1.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor

External links

• PDB: RCSB:4f3x, PDBe:4f3x, PDBj:4f3x
• PDBsum: 4f3x
• UniProt: Q92ND9